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{
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"formula_full": "Si18 C20 N2 O36",
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"spacegroup": 8
},
{
"id": "mp-546787",
"created_at": "2022-09-04T14:41:17.258507Z",
"structure_string": "K1 N1 O2\n1.0\n2.904889 3.139930 0.000000\n-2.904889 3.139930 0.000000\n0.000000 1.315394 3.978614\nK N O\n1 1 2\ndirect\n0.002664 0.002664 0.945225 K\n0.504323 0.504323 0.558360 N\n0.395027 0.766283 0.401309 O\n0.766283 0.395027 0.401309 O\n",
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},
{
"id": "mp-1215033",
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"structure_string": "B4 C96 Br4 N24 F48\n1.0\n0.000000 -10.993495 0.000000\n-11.180704 0.000000 1.023381\n0.000021 0.000000 -19.177555\nB C Br N F\n4 96 4 24 48\ndirect\n0.776279 0.490801 0.762919 B\n0.223721 0.509199 0.237081 B\n0.276279 0.509199 0.737081 B\n0.723721 0.490801 0.262919 B\n0.435439 0.852994 0.449890 C\n0.564561 0.147006 0.550110 C\n0.935439 0.147006 0.050110 C\n0.064561 0.852994 0.949890 C\n0.930216 0.729743 0.874569 C\n0.069784 0.270257 0.125431 C\n0.430216 0.270257 0.625431 C\n0.569784 0.729743 0.374569 C\n0.471620 0.773968 0.731341 C\n0.528380 0.226032 0.268659 C\n0.971620 0.226032 0.768659 C\n0.028380 0.773968 0.231341 C\n0.838246 0.800009 0.522270 C\n0.161754 0.199991 0.477730 C\n0.338246 0.199991 0.977730 C\n0.661754 0.800009 0.022270 C\n0.822643 0.585336 0.585678 C\n0.177357 0.414664 0.414322 C\n0.322643 0.414664 0.914322 C\n0.677357 0.585336 0.085678 C\n0.436552 0.638029 0.456728 C\n0.563448 0.361971 0.543272 C\n0.936552 0.361971 0.043272 C\n0.063448 0.638029 0.956728 C\n0.921886 0.337946 0.800957 C\n0.078114 0.662054 0.199043 C\n0.421886 0.662054 0.699043 C\n0.578114 0.337946 0.300957 C\n0.853442 0.688859 0.815384 C\n0.146558 0.311141 0.184616 C\n0.353442 0.311141 0.684616 C\n0.646558 0.688859 0.315384 C\n0.648881 0.689252 0.982610 C\n0.351119 0.310748 0.017390 C\n0.148881 0.310748 0.517390 C\n0.851119 0.689252 0.482610 C\n0.811987 0.492888 0.633825 C\n0.188013 0.507112 0.366175 C\n0.311987 0.507112 0.866175 C\n0.688013 0.492888 0.133825 C\n0.974947 0.842408 0.897905 C\n0.025053 0.157592 0.102095 C\n0.474947 0.157592 0.602095 C\n0.525053 0.842408 0.397905 C\n0.543822 0.862223 0.705760 C\n0.456178 0.137777 0.294240 C\n0.043822 0.137777 0.794240 C\n0.956178 0.862223 0.205760 C\n0.391974 0.751093 0.479617 C\n0.608026 0.248907 0.520383 C\n0.891974 0.248907 0.020383 C\n0.108026 0.751093 0.979617 C\n0.437680 0.782912 0.804058 C\n0.562320 0.217088 0.195942 C\n0.937680 0.217088 0.695942 C\n0.062320 0.782912 0.304058 C\n0.478481 0.878780 0.849026 C\n0.521519 0.121220 0.150974 C\n0.978481 0.121220 0.650974 C\n0.021519 0.878780 0.349026 C\n0.800218 0.674590 0.699240 C\n0.199782 0.325410 0.300760 C\n0.300218 0.325410 0.800760 C\n0.699782 0.674590 0.199240 C\n0.973941 0.625182 0.904686 C\n0.026059 0.374818 0.095314 C\n0.473941 0.374818 0.595314 C\n0.526059 0.625182 0.404685 C\n0.583192 0.958786 0.751305 C\n0.416808 0.041214 0.248695 C\n0.083192 0.041214 0.748695 C\n0.916808 0.958786 0.251305 C\n0.823735 0.804712 0.594616 C\n0.176265 0.195288 0.405384 C\n0.323735 0.195288 0.905384 C\n0.676265 0.804712 0.094616 C\n0.845581 0.582137 0.513924 C\n0.154419 0.417863 0.486076 C\n0.345581 0.417863 0.986076 C\n0.654419 0.582137 0.013924 C\n0.813478 0.698715 0.626497 C\n0.186522 0.301285 0.373503 C\n0.313478 0.301285 0.873503 C\n0.686522 0.698715 0.126497 C\n0.551194 0.966538 0.822631 C\n0.448806 0.033462 0.177369 C\n0.051194 0.033462 0.677369 C\n0.948806 0.966538 0.322631 C\n0.920346 0.521550 0.864659 C\n0.079654 0.478450 0.135341 C\n0.420346 0.478450 0.635341 C\n0.579654 0.521550 0.364659 C\n0.366848 0.676514 0.815208 C\n0.633152 0.323486 0.184792 C\n0.866848 0.323486 0.684792 C\n0.133152 0.676514 0.315208 C\n0.599860 0.449832 0.788702 Br\n0.400140 0.550168 0.211298 Br\n0.099860 0.550168 0.711298 Br\n0.900140 0.449832 0.288702 Br\n0.841038 0.567604 0.818472 N\n0.158962 0.432396 0.181528 N\n0.341038 0.432396 0.681528 N\n0.658962 0.567604 0.318472 N\n0.842572 0.376612 0.626408 N\n0.157428 0.623388 0.373592 N\n0.342572 0.623388 0.873592 N\n0.657428 0.376612 0.126408 N\n0.953495 0.405947 0.859399 N\n0.046505 0.594053 0.140601 N\n0.453495 0.594053 0.640601 N\n0.546505 0.405947 0.359399 N\n0.785983 0.552892 0.697874 N\n0.214017 0.447108 0.302126 N\n0.285983 0.447108 0.802126 N\n0.714017 0.552892 0.197874 N\n0.849640 0.380423 0.750448 N\n0.150360 0.619577 0.249552 N\n0.349640 0.619577 0.749552 N\n0.650360 0.380423 0.250448 N\n0.824815 0.743874 0.758342 N\n0.175185 0.256126 0.241658 N\n0.324815 0.256126 0.741658 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{
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"structure_string": "Fe4 H48 N12 F24\n1.0\n9.135169 0.000000 0.000000\n0.000000 9.140311 0.000000\n0.000000 0.000000 9.149890\nFe H N F\n4 48 12 24\ndirect\n0.251185 0.251455 0.749235 Fe\n0.751185 0.248545 0.250765 Fe\n0.248815 0.748545 0.249235 Fe\n0.748815 0.751455 0.750765 Fe\n0.428648 0.052123 0.929310 H\n0.928648 0.447877 0.070690 H\n0.071352 0.947877 0.429310 H\n0.571352 0.552123 0.570690 H\n0.565901 0.931413 0.934570 H\n0.065901 0.568587 0.065430 H\n0.934099 0.068587 0.434570 H\n0.434099 0.431413 0.565430 H\n0.448290 0.930637 0.073589 H\n0.948290 0.569363 0.926411 H\n0.051710 0.069363 0.573589 H\n0.551710 0.430637 0.426411 H\n0.570569 0.071094 0.053067 H\n0.070569 0.428906 0.946933 H\n0.929431 0.928906 0.553067 H\n0.429431 0.571094 0.446933 H\n0.935719 0.055803 0.926980 H\n0.435719 0.444197 0.073020 H\n0.564281 0.944197 0.426980 H\n0.064281 0.555803 0.573020 H\n0.071784 0.932352 0.944525 H\n0.571784 0.567648 0.055475 H\n0.428216 0.067648 0.444525 H\n0.928216 0.432352 0.555475 H\n0.934744 0.936087 0.063819 H\n0.434744 0.563913 0.936181 H\n0.565256 0.063913 0.563819 H\n0.065256 0.436087 0.436181 H\n0.056551 0.071010 0.066792 H\n0.556551 0.428990 0.933208 H\n0.443449 0.928990 0.566792 H\n0.943449 0.571010 0.433208 H\n0.812064 0.812061 0.319070 H\n0.312064 0.687939 0.680930 H\n0.687936 0.187939 0.819070 H\n0.187936 0.312061 0.180930 H\n0.682725 0.812841 0.187166 H\n0.182725 0.687159 0.812834 H\n0.817275 0.187159 0.687166 H\n0.317275 0.312841 0.312834 H\n0.813792 0.681783 0.188926 H\n0.313792 0.818217 0.811074 H\n0.686208 0.318217 0.688926 H\n0.186208 0.181783 0.311074 H\n0.684800 0.684784 0.315535 H\n0.184800 0.815216 0.684465 H\n0.815200 0.315216 0.815535 H\n0.315200 0.184784 0.184465 H\n0.501715 0.998663 0.998734 N\n0.001715 0.501337 0.001266 N\n0.998285 0.001337 0.498734 N\n0.498285 0.498663 0.501266 N\n0.000523 0.999671 0.999684 N\n0.500523 0.500329 0.000316 N\n0.499477 0.000329 0.499684 N\n0.999477 0.499671 0.500316 N\n0.749459 0.749414 0.250587 N\n0.249459 0.750586 0.749413 N\n0.750541 0.250586 0.750587 N\n0.250541 0.249414 0.249413 N\n0.294142 0.042699 0.784053 F\n0.794142 0.457301 0.215947 F\n0.205858 0.957301 0.284053 F\n0.705858 0.542699 0.715947 F\n0.210619 0.460504 0.724940 F\n0.710619 0.039496 0.275060 F\n0.289381 0.539496 0.224940 F\n0.789381 0.960504 0.775060 F\n0.285010 0.232327 0.538257 F\n0.785010 0.267673 0.461743 F\n0.214990 0.767673 0.038257 F\n0.714990 0.732327 0.961743 F\n0.210305 0.275653 0.959516 F\n0.710305 0.224347 0.040484 F\n0.289695 0.724347 0.459516 F\n0.789695 0.775653 0.540484 F\n0.459700 0.293670 0.776001 F\n0.959700 0.206330 0.223999 F\n0.040300 0.706330 0.276001 F\n0.540300 0.793670 0.723999 F\n0.043924 0.200728 0.714714 F\n0.543924 0.299272 0.285286 F\n0.456076 0.799272 0.214714 F\n0.956076 0.700728 0.785286 F\n",
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{
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"structure_string": "Cr8 P12 S48\n1.0\n11.625193 0.000000 0.000000\n0.000000 9.823458 0.000000\n0.000000 8.298087 17.383783\nCr P S\n8 12 48\ndirect\n0.777856 0.791014 0.101114 Cr\n0.268263 0.218316 0.210451 Cr\n0.768263 0.781684 0.289549 Cr\n0.277856 0.208986 0.398886 Cr\n0.722144 0.791014 0.601114 Cr\n0.231737 0.218316 0.710451 Cr\n0.731737 0.781684 0.789549 Cr\n0.222144 0.208986 0.898886 Cr\n0.237816 0.221464 0.053398 P\n0.690992 0.063975 0.135884 P\n0.864102 0.519569 0.252579 P\n0.364102 0.480431 0.247421 P\n0.190992 0.936025 0.364116 P\n0.737816 0.778536 0.446602 P\n0.262184 0.221464 0.553398 P\n0.809008 0.063975 0.635884 P\n0.635898 0.519569 0.752579 P\n0.135898 0.480431 0.747421 P\n0.309008 0.936025 0.864116 P\n0.762184 0.778536 0.946602 P\n0.671000 0.661587 0.046440 S\n0.126438 0.099444 0.019577 S\n0.622795 0.956108 0.073086 S\n0.155574 0.349069 0.098949 S\n0.686295 0.281431 0.089684 S\n0.941214 0.640198 0.145830 S\n0.350487 0.098553 0.140341 S\n0.430074 0.372151 0.184034 S\n0.851555 0.949119 0.163038 S\n0.370269 0.698033 0.202244 S\n0.699867 0.625724 0.227179 S\n0.610420 0.943483 0.241190 S\n0.110420 0.056517 0.258810 S\n0.199867 0.374276 0.272821 S\n0.870269 0.301967 0.297756 S\n0.930074 0.627849 0.315966 S\n0.351555 0.050881 0.336962 S\n0.441214 0.359802 0.354170 S\n0.850487 0.901447 0.359659 S\n0.186295 0.718569 0.410316 S\n0.655574 0.650931 0.401051 S\n0.122795 0.043892 0.426914 S\n0.171000 0.338413 0.453560 S\n0.626438 0.900556 0.480423 S\n0.373562 0.099444 0.519577 S\n0.829000 0.661587 0.546440 S\n0.877205 0.956108 0.573086 S\n0.344426 0.349069 0.598949 S\n0.813705 0.281431 0.589684 S\n0.149513 0.098553 0.640341 S\n0.558786 0.640198 0.645830 S\n0.648445 0.949119 0.663038 S\n0.069926 0.372151 0.684034 S\n0.129731 0.698033 0.702244 S\n0.800133 0.625724 0.727179 S\n0.889580 0.943483 0.741190 S\n0.389580 0.056517 0.758810 S\n0.300133 0.374276 0.772821 S\n0.629731 0.301967 0.797756 S\n0.148445 0.050881 0.836962 S\n0.569926 0.627849 0.815966 S\n0.649513 0.901447 0.859659 S\n0.058786 0.359802 0.854170 S\n0.313705 0.718569 0.910316 S\n0.844426 0.650931 0.901051 S\n0.377205 0.043892 0.926914 S\n0.873562 0.900556 0.980423 S\n0.329000 0.338413 0.953560 S\n",
"nsites": 68,
"nelements": 3,
"elements": [
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"P",
"S"
],
"chemical_system": "Cr-P-S",
"density": 1.94623121035268,
"density_atomic": 0.03425311370481618,
"volume": 1985.220981251664,
"volume_molar": 17.581294395298297,
"formula_full": "Cr8 P12 S48",
"formula_reduced": "Cr2(PS4)3",
"formula_anonymous": "A2B3C12",
"energy": -378.45339757,
"energy_per_atom": -5.565491140735294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.30939757,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0097452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.448000Z",
"spacegroup": 14
},
{
"id": "mp-1212085",
"created_at": "2022-09-04T14:40:27.931053Z",
"structure_string": "K4 Cu2 Cl8 O4\n1.0\n8.213646 0.000000 0.000000\n0.000000 8.213646 0.000000\n0.000000 0.000000 7.982065\nK Cu Cl O\n4 2 8 4\ndirect\n0.500000 0.000000 0.250000 K\n0.500000 0.000000 0.750000 K\n0.000000 0.500000 0.250000 K\n0.000000 0.500000 0.750000 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.182286 0.182286 0.257168 Cl\n0.817714 0.817714 0.742832 Cl\n0.817714 0.817714 0.257168 Cl\n0.682286 0.317714 0.757168 Cl\n0.682286 0.317714 0.242832 Cl\n0.182286 0.182286 0.742832 Cl\n0.317714 0.682286 0.242832 Cl\n0.317714 0.682286 0.757168 Cl\n0.000000 0.000000 0.222482 O\n0.000000 0.000000 0.777518 O\n0.500000 0.500000 0.722482 O\n0.500000 0.500000 0.277518 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Cu",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-K-O",
"density": 1.9460981263110546,
"density_atomic": 0.03342606724605328,
"volume": 538.5018784142283,
"volume_molar": 18.016300618527158,
"formula_full": "K4 Cu2 Cl8 O4",
"formula_reduced": "K2Cu(Cl2O)2",
"formula_anonymous": "AB2C2D4",
"energy": -60.06278599,
"energy_per_atom": -3.336821443888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -57.31478599,
"band_gap": 0.13,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0029433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.543000Z",
"spacegroup": 136
}
]
}